carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine

C22H24Cl4N4Zr2 — CID 59989888

IUPACcarbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine
SMILESCl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].c1ccc(/N=C2\CC/C(=N\c3ccccc3)C2=C2[N-]CC[N-]2)cc1
InChIInChI=1S/C20H18N4.2CH3.4ClH.2Zr/c1-3-7-15(8-4-1)23-17-11-12-18(19(17)20-21-13-14-22-20)24-16-9-5-2-6-10-16;;;;;;;;/h1-10H,11-14H2;2*1H3;4*1H;;/q-2;2*-1;;;;;2*+4/p-4/b23-17+,24-18+;;;;;;;;
InChIKeyXQARQCURTZSYFF-MGTFFQJASA-J
MW668.72 g/mol
LogP8.95
Rot. Bonds2

About carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine

carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine (PubChem CID 59989888) has the molecular formula C22H24Cl4N4Zr2 and a molecular weight of 668.72 g/mol. Its IUPAC name is carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine.

Molecular Properties

Compound Namecarbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine
PubChem CID59989888
Molecular FormulaC22H24Cl4N4Zr2
Molecular Weight668.72 g/mol
Exact Mass663.88
IUPAC Namecarbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine
SMILESCl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].c1ccc(/N=C2\CC/C(=N\c3ccccc3)C2=C2[N-]CC[N-]2)cc1
InChIInChI=1S/C20H18N4.2CH3.4ClH.2Zr/c1-3-7-15(8-4-1)23-17-11-12-18(19(17)20-21-13-14-22-20)24-16-9-5-2-6-10-16;;;;;;;;/h1-10H,11-14H2;2*1H3;4*1H;;/q-2;2*-1;;;;;2*+4/p-4/b23-17+,24-18+;;;;;;;;
InChIKeyXQARQCURTZSYFF-MGTFFQJASA-J
XLogP8.95
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.72
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine?
The IUPAC name of carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine (CID 59989888) is carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine.
What is the SMILES notation for carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine?
The canonical SMILES for carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine is Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].c1ccc(/N=C2\CC/C(=N\c3ccccc3)C2=C2[N-]CC[N-]2)cc1.
What is the InChIKey of carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine?
The InChIKey is XQARQCURTZSYFF-MGTFFQJASA-J. The full InChI is InChI=1S/C20H18N4.2CH3.4ClH.2Zr/c1-3-7-15(8-4-1)23-17-11-12-18(19(17)20-21-13-14-22-20)24-16-9-5-2-6-10-16;;;;;;;;/h1-10H,11-14H2;2*1H3;4*1H;;/q-2;2*-1;;;;;2*+4/p-4/b23-17+,24-18+;;;;;;;;.
What are the key properties of carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine?
carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine has a molecular weight of 668.72 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;bis(dichlorozirconium(2+));2-imidazolidine-1,3-diid-2-ylidene-1-N,3-N-diphenylcyclopentane-1,3-diimine is sourced from PubChem (CID 59989888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).